First-Principles Study of B Segregation at Austenite Grain Boundary and Its Effect on the Hardenability of Low-Alloy Steels
Addition of B is beneficial for the hardenability of low-alloy steels and the effect is further improved when combined with the addition of Mo. While experiments demonstrated that Mo reduces the M<sub>23</sub>(C,B)<sub>6</sub> precipitation and indicated an interaction betwee...
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| Format: | Article |
| Language: | English |
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MDPI AG
2022-11-01
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| Series: | Metals |
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| Online Access: | https://www.mdpi.com/2075-4701/12/12/2006 |
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| author | Jingliang Wang Xiang Yang Rongtao Qian Xuequan Rong Zhenjia Xie Chengjia Shang |
| author_facet | Jingliang Wang Xiang Yang Rongtao Qian Xuequan Rong Zhenjia Xie Chengjia Shang |
| author_sort | Jingliang Wang |
| collection | DOAJ |
| description | Addition of B is beneficial for the hardenability of low-alloy steels and the effect is further improved when combined with the addition of Mo. While experiments demonstrated that Mo reduces the M<sub>23</sub>(C,B)<sub>6</sub> precipitation and indicated an interaction between the alloying elements at the grain boundary, the underlying mechanism remains unclear. In the present study, the segregation behavior of B and its interaction with C and Mo at an austenite grain boundary were investigated using first-principles calculations. It was demonstrated that B has a strong tendency to segregate to the grain boundary and leads to a remarkable reduction in grain boundary energy, which is considered to be responsible for the improvement in hardenability. A strong attractive interaction between B and Mo was revealed, consistent with the experimentally observed co-segregation. The partitioning energies of Mo and B from grain boundary into borocarbide were calculated, and it was found that Mo can suppress the precipitation by increasing the partitioning energy of B and destabilizing the M<sub>23</sub>(C,B)<sub>6</sub> phase. |
| first_indexed | 2024-03-09T16:06:20Z |
| format | Article |
| id | doaj.art-9406181b221f419b91ee133f385179d1 |
| institution | Directory Open Access Journal |
| issn | 2075-4701 |
| language | English |
| last_indexed | 2024-03-09T16:06:20Z |
| publishDate | 2022-11-01 |
| publisher | MDPI AG |
| record_format | Article |
| series | Metals |
| spelling | doaj.art-9406181b221f419b91ee133f385179d12023-11-24T16:39:14ZengMDPI AGMetals2075-47012022-11-011212200610.3390/met12122006First-Principles Study of B Segregation at Austenite Grain Boundary and Its Effect on the Hardenability of Low-Alloy SteelsJingliang Wang0Xiang Yang1Rongtao Qian2Xuequan Rong3Zhenjia Xie4Chengjia Shang5Collaborative Innovation Center of Steel Technology, University of Science and Technology Beijing, Beijing 100083, ChinaCollaborative Innovation Center of Steel Technology, University of Science and Technology Beijing, Beijing 100083, ChinaCollaborative Innovation Center of Steel Technology, University of Science and Technology Beijing, Beijing 100083, ChinaKey Laboratory for Advanced Materials of Ministry of Education, School of Materials Science and Engineering, Tsinghua University, Beijing 100084, ChinaCollaborative Innovation Center of Steel Technology, University of Science and Technology Beijing, Beijing 100083, ChinaCollaborative Innovation Center of Steel Technology, University of Science and Technology Beijing, Beijing 100083, ChinaAddition of B is beneficial for the hardenability of low-alloy steels and the effect is further improved when combined with the addition of Mo. While experiments demonstrated that Mo reduces the M<sub>23</sub>(C,B)<sub>6</sub> precipitation and indicated an interaction between the alloying elements at the grain boundary, the underlying mechanism remains unclear. In the present study, the segregation behavior of B and its interaction with C and Mo at an austenite grain boundary were investigated using first-principles calculations. It was demonstrated that B has a strong tendency to segregate to the grain boundary and leads to a remarkable reduction in grain boundary energy, which is considered to be responsible for the improvement in hardenability. A strong attractive interaction between B and Mo was revealed, consistent with the experimentally observed co-segregation. The partitioning energies of Mo and B from grain boundary into borocarbide were calculated, and it was found that Mo can suppress the precipitation by increasing the partitioning energy of B and destabilizing the M<sub>23</sub>(C,B)<sub>6</sub> phase.https://www.mdpi.com/2075-4701/12/12/2006metals and alloysatomic scale structuregrain boundariessegregationfirst-principles calculations |
| spellingShingle | Jingliang Wang Xiang Yang Rongtao Qian Xuequan Rong Zhenjia Xie Chengjia Shang First-Principles Study of B Segregation at Austenite Grain Boundary and Its Effect on the Hardenability of Low-Alloy Steels Metals metals and alloys atomic scale structure grain boundaries segregation first-principles calculations |
| title | First-Principles Study of B Segregation at Austenite Grain Boundary and Its Effect on the Hardenability of Low-Alloy Steels |
| title_full | First-Principles Study of B Segregation at Austenite Grain Boundary and Its Effect on the Hardenability of Low-Alloy Steels |
| title_fullStr | First-Principles Study of B Segregation at Austenite Grain Boundary and Its Effect on the Hardenability of Low-Alloy Steels |
| title_full_unstemmed | First-Principles Study of B Segregation at Austenite Grain Boundary and Its Effect on the Hardenability of Low-Alloy Steels |
| title_short | First-Principles Study of B Segregation at Austenite Grain Boundary and Its Effect on the Hardenability of Low-Alloy Steels |
| title_sort | first principles study of b segregation at austenite grain boundary and its effect on the hardenability of low alloy steels |
| topic | metals and alloys atomic scale structure grain boundaries segregation first-principles calculations |
| url | https://www.mdpi.com/2075-4701/12/12/2006 |
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